CAS RN: 125411-99-6
1-S-Ethyl 2,3,4,6-tetra-O-benzyl-b-D-thiogalactopyranoside
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS125411-99-6
- Purity/Analytical Methods: >99.0%
125411-99-6 / (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
Basic Information
CAS
125411-99-6
Multi CAS
No
Molecular Formula
C36H40O5S
Molecular Weight
584.800000
Exact Mass
584.259646
SMILES
CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C36H40O5S/c1-2-42-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(41-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33+,34+,35-,36+/m1/s1
InChIKey
NRALMNQUAKWSMF-BVMCXEQJSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
15
H-bond acceptors
6
Molar refractivity
167.95
TPSA
46.15
LogP / Solubility
WLOGP
7.44
MLOGP
6.59
XLogP3
6.7
Consensus LogP
6.91
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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